GENERAL INFO

Title: 000261615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13ClNO2P
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1280.27746922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8176 -4.5433 -0.7771 7.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1290 -84.1378 -93.1858 10.3895 0.7561 -0.5827

JOB |

Energies

Energy Value Units
SCF Done: -1280.27758184 Eh
Zero-point correction 0.201564 Eh
Thermal correction to Energy 0.213701 Eh
Thermal correction to Enthalpy 0.214645 Eh
Thermal correction to Gibbs Free Energy 0.163247 Eh
Sum of electronic and zero-point Energies -1280.076018 Eh
Sum of electronic and thermal Energies -1280.063881 Eh
Sum of electronic and thermal Enthalpies -1280.062936 Eh
Sum of electronic and thermal Free Energies -1280.114335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0711 3.8705 1.8011 7.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3224 -81.3616 -94.0240 -7.4768 -2.0339 -0.8982

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